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Über Pterinchemie. Mitteilung. Die Kristallstruktur von 5,6,7‐Trimethyl‐5,6,7,8‐tetrahydropterindihydrochlorid‐monohydrat
Author(s) -
Bieri Jost H.,
Viscontini Max
Publication year - 1977
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19770600612
Subject(s) - chemistry , orthorhombic crystal system , crystal structure , crystallography , ring (chemistry) , protonation , molecule , stereochemistry , group (periodic table) , crystal (programming language) , ion , organic chemistry , computer science , programming language
The crystal structure of 5,6,7‐trimethyl‐5,6,7,8‐tetrahydropterine‐dihydrochloride‐monohydrate The crystal structure of the title compound has been determined by X‐ray analysis (direct methods) and refined with 947 structure amplitudes to R = 0.026. The crystal system is orthorhombic, space group Pna2 1 , with unit cell dimensions a = 14.081, b = 14.623, c = 6.773 Å. The molecule is protonated at the N(1)‐ and N(5)‐position. The tetrahydropyrazine ring exists in a conformation in which C(6) deviates markedly from the mean plane of the other five atoms. The CH 3 ‐groups at N(5) and C(6) possess a trans configuration with a pseudoaxial and an axial conformation respectively. The CH 3 ‐groups at C(6) and C(7) in return possess the cis configuration, whereby the CH 3 ‐group at C(7) occupies an equatorial conformation.